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CHEMBRIDGE-ZINC04591799

 MMsINC code: MMs00772287
Type: Ionized
Formula: C23H29N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H28N2O3/c1-23(2,3)19-7-5-18(6-8-19)22(26)25-12-10-24(11-13-25)15-17-4-9-20-21(14-17)28-16-27-20/h4-9,14H,10-13,15-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -5.18994  SlogP: 2.5201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753381  Sterimol/B1: 2.95158  Sterimol/B2: 3.3899  Sterimol/B3: 5.10163
  Sterimol/B4: 7.66663  Sterimol/L: 18.8873 
 
 Surface and Volume Properties
  Accessible surface: 677.9  Positive charged surface: 490.446  Negative charged surface: 187.454  Volume: 390.875
  Hydrophobic surface: 529.309  Hydrophilic surface: 148.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00772286
CHEMBRIDGE-ZINC04591799